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Ba3NaAu2

Alexandria ALEX

Alex-ID: agm005704137 · Space group: Ibam (#72)

Basic Information

Formula
Ba3NaAu2
Alex-ID
agm005704137
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
499.88
ų
Cell a
8.4370
Å
Cell b
9.5542
Å
Cell c
9.5542
Å
α angle
47.84
°
β angle
63.80
°
γ angle
63.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3NaAu2
Ba
6.00 · 50.0%
Na
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-0.4837
eV/atom
Corrected total energy
-33.0882
eV
Raw total energy
-33.0882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_12_spg72

Decomposition

Ba2NaAu2 Ba2Au Ba3Na3Au

Computed at

2023-08-22 22:29:12.338621

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005704137).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005704137
data_agm005704137
_cell_length_a     8.43700
_cell_length_b     9.55419
_cell_length_c     9.55419
_cell_angle_alpha  47.84035
_cell_angle_beta   63.79819
_cell_angle_gamma  63.79820
_cell_volume       499.88165
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.75000 0.50000 0.50000 1.00000
  Ba2 Ba 0.25000 0.50000 0.50000 1.00000
  Ba3 Ba 0.96754 0.78246 0.78246 1.00000
  Ba4 Ba 0.53246 0.21754 0.21754 1.00000
  Ba5 Ba 0.03246 0.21754 0.21754 1.00000
  Ba6 Ba 0.46754 0.78246 0.78246 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.64055 0.56066 0.15824 1.00000
  Au2 Au 0.85945 0.84176 0.43934 1.00000
  Au3 Au 0.14055 0.15824 0.56066 1.00000
  Au4 Au 0.35945 0.43934 0.84176 1.00000
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